(2S)-1-[(3R,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentan-1-one

C26H29F5N2O3 — CID 162582802

IUPAC(2S)-1-[(3R,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentan-1-one
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F)C(=O)N1C[C@H](F)[C@H]2OC[C@H](O)C21
InChIInChI=1S/C26H29F5N2O3/c1-14(2)11-20(25(35)33-12-19(28)23-22(33)21(34)13-36-23)32-24(26(29,30)31)17-5-3-15(4-6-17)16-7-9-18(27)10-8-16/h3-10,14,19-24,32,34H,11-13H2,1-2H3/t19-,20-,21-,22?,23+,24-/m0/s1
InChIKeyQGPHOSQNLNXIJP-ZMJQHMBXSA-N
MW512.52 g/mol
LogP4.41
Rot. Bonds7

About (2S)-1-[(3R,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentan-1-one

(2S)-1-[(3R,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentan-1-one (PubChem CID 162582802) has the molecular formula C26H29F5N2O3 and a molecular weight of 512.52 g/mol. Its IUPAC name is (2S)-1-[(3R,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentan-1-one
PubChem CID162582802
Molecular FormulaC26H29F5N2O3
Molecular Weight512.52 g/mol
Exact Mass512.21
IUPAC Name(2S)-1-[(3R,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentan-1-one
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F)C(=O)N1C[C@H](F)[C@H]2OC[C@H](O)C21
InChIInChI=1S/C26H29F5N2O3/c1-14(2)11-20(25(35)33-12-19(28)23-22(33)21(34)13-36-23)32-24(26(29,30)31)17-5-3-15(4-6-17)16-7-9-18(27)10-8-16/h3-10,14,19-24,32,34H,11-13H2,1-2H3/t19-,20-,21-,22?,23+,24-/m0/s1
InChIKeyQGPHOSQNLNXIJP-ZMJQHMBXSA-N
XLogP4.41
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(3R,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentan-1-one?
The IUPAC name of (2S)-1-[(3R,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentan-1-one (CID 162582802) is (2S)-1-[(3R,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentan-1-one.
What is the SMILES notation for (2S)-1-[(3R,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentan-1-one?
The canonical SMILES for (2S)-1-[(3R,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentan-1-one is CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F)C(=O)N1C[C@H](F)[C@H]2OC[C@H](O)C21.
What is the InChIKey of (2S)-1-[(3R,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentan-1-one?
The InChIKey is QGPHOSQNLNXIJP-ZMJQHMBXSA-N. The full InChI is InChI=1S/C26H29F5N2O3/c1-14(2)11-20(25(35)33-12-19(28)23-22(33)21(34)13-36-23)32-24(26(29,30)31)17-5-3-15(4-6-17)16-7-9-18(27)10-8-16/h3-10,14,19-24,32,34H,11-13H2,1-2H3/t19-,20-,21-,22?,23+,24-/m0/s1.
What are the key properties of (2S)-1-[(3R,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentan-1-one?
(2S)-1-[(3R,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentan-1-one has a molecular weight of 512.52 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentan-1-one is sourced from PubChem (CID 162582802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).